5-Chloro-2-oxindole - ≥95% , CAS No.17630-75-0

CAS: 17630-75-0 Cat. No.: C615485 Molecular Weight: 167.59 Beilstein Registry Number: 21(5)8,14 EC Number: 412-200-9

GRADE & PURITY ≥95%

Synonyms

5-chloro-1,3-dihydro-indole-2-one | AM20090789 | BCP26861 | DTXSID6057667 | isobornylacetate | GEO-00772 | 5-chloranyl-1,3-dihydroindol-2-one | DTXCID7031456 | AB04636 | STR09458 | A5121 | 5-Chloro-2-oxindole, 98% | 5-Chlorooxindole | 5-chloro-oxindole |

Storage

Room temperature

Shipped In

Normal

Overview

5-Chloro-2-oxindole (5-Chlorooxindole) is a starting material for tenidap sodium, a pharmaceutical drug candidate.

5-Chloro-2-oxindole was used for the quantitation of 5-chloro-2-oxindole, concomitantly with all of its potential positional isomers using a single, highly specific, normal-phase chromatographic system

Specifications

Synonyms

5-chloro-1, 3-dihydro-indole-2-one | AM20090789 | BCP26861 | DTXSID6057667 | isobornylacetate | GEO-00772 | 5-chloranyl-1, 3-dihydroindol-2-one | DTXCID7031456 | AB04636 | STR09458 | A5121 | 5-Chloro-2-oxindole, 98% | 5-Chlorooxindole | 5-chloro-oxindole |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2)Cl)NC1=O
• IUPAC Name: 5-chloro-1,3-dihydroindol-2-one
• InChIKey: WWJLCYHYLZZXBE-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
• Isomeric SMILES: C1C2=C(C=CC(=C2)Cl)NC1=O
• WGK Germany: 2
• Molecular Weight: 167.59
• Beilstein: 21(5)8,14
• Reaxy-Rn: 128625
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128625&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Benzenoids Aryl chlorides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl chloride - Aryl halide - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CMA1 Tchem Chymase (726 Activities)

Discover Target: CMA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 196-200°C
• Molecular Weight: 167.590 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 167.014 Da
• Monoisotopic Mass: 167.014 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1